5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

C21H31NO2 — CID 4839099

IUPAC5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CN4CCCCC4C)C3C=C12
InChIInChI=1S/C21H31NO2/c1-14-7-6-9-21(3)12-19-16(11-18(14)21)17(20(23)24-19)13-22-10-5-4-8-15(22)2/h7,11,15-17,19H,4-6,8-10,12-13H2,1-3H3
InChIKeyKSGDACOCXABHHQ-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.10
Rot. Bonds2

About 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one

5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 4839099) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID4839099
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C(CN4CCCCC4C)C3C=C12
InChIInChI=1S/C21H31NO2/c1-14-7-6-9-21(3)12-19-16(11-18(14)21)17(20(23)24-19)13-22-10-5-4-8-15(22)2/h7,11,15-17,19H,4-6,8-10,12-13H2,1-3H3
InChIKeyKSGDACOCXABHHQ-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

ethyl (3S)-1-[[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-3-carboxylate
CID 98657359
3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4837615
(3R,3aR,8aR,9aR)-3-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 29094327
3-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4839368
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4210346
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11873651
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(thiomorpholin-4-ylmethyl)-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7078171
(3R,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7075838
(3S,3aR,5S,8aR,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572733
(3S,3aS,5R,8aS,9aR)-3-[[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163143075
(3S,3aR,5S,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876792
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437

Frequently Asked Questions

What is the IUPAC name of 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (CID 4839099) is 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is CC1=CCCC2(C)CC3OC(=O)C(CN4CCCCC4C)C3C=C12.
What is the InChIKey of 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is KSGDACOCXABHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-14-7-6-9-21(3)12-19-16(11-18(14)21)17(20(23)24-19)13-22-10-5-4-8-15(22)2/h7,11,15-17,19H,4-6,8-10,12-13H2,1-3H3.
What are the key properties of 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one?
5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 329.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 4839099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).